2-[5,5-bis[(2,2,2-trifluoroacetyl)oxymethyl]spiro[1,3-dioxane-2,4'-adamantane]-1'-carbonyl]oxy-1,1-difluoroethanesulfonic acid

C22H24F8O11S — CID 118265137

About 2-[5,5-bis[(2,2,2-trifluoroacetyl)oxymethyl]spiro[1,3-dioxane-2,4'-adamantane]-1'-carbonyl]oxy-1,1-difluoroethanesulfonic acid

2-[5,5-bis[(2,2,2-trifluoroacetyl)oxymethyl]spiro[1,3-dioxane-2,4'-adamantane]-1'-carbonyl]oxy-1,1-difluoroethanesulfonic acid (PubChem CID 118265137) has the molecular formula C22H24F8O11S and a molecular weight of 648.47 g/mol. Its IUPAC name is 2-[5,5-bis[(2,2,2-trifluoroacetyl)oxymethyl]spiro[1,3-dioxane-2,4'-adamantane]-1'-carbonyl]oxy-1,1-difluoroethanesulfonic acid.

Molecular Properties

• Compound Name: 2-[5,5-bis[(2,2,2-trifluoroacetyl)oxymethyl]spiro[1,3-dioxane-2,4'-adamantane]-1'-carbonyl]oxy-1,1-difluoroethanesulfonic acid
• PubChem CID: 118265137
• Molecular Formula: C22H24F8O11S
• Molecular Weight: 648.47 g/mol
• Exact Mass: 648.09
• IUPAC Name: 2-[5,5-bis[(2,2,2-trifluoroacetyl)oxymethyl]spiro[1,3-dioxane-2,4'-adamantane]-1'-carbonyl]oxy-1,1-difluoroethanesulfonic acid
• SMILES: O=C(OCC1(COC(=O)C(F)(F)F)COC2(OC1)C1CC3CC2CC(C(=O)OCC(F)(F)S(=O)(=O)O)(C3)C1)C(F)(F)F
• InChI: InChI=1S/C22H24F8O11S/c23-19(24,42(34,35)36)10-39-14(31)18-3-11-1-12(4-18)20(13(2-11)5-18)40-8-17(9-41-20,6-37-15(32)21(25,26)27)7-38-16(33)22(28,29)30/h11-13H,1-10H2,(H,34,35,36)
• InChIKey: OTYZQPZZRTZOKT-UHFFFAOYSA-N
• XLogP: 2.78
• TPSA: 151.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	648.47
LogP ≤ 5	2.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[5,5-bis[(2,2,2-trifluoroacetyl)oxymethyl]spiro[1,3-dioxane-2,4'-adamantane]-1'-carbonyl]oxy-1,1-difluoroethanesulfonic acid?

The IUPAC name of 2-[5,5-bis[(2,2,2-trifluoroacetyl)oxymethyl]spiro[1,3-dioxane-2,4'-adamantane]-1'-carbonyl]oxy-1,1-difluoroethanesulfonic acid (CID 118265137) is 2-[5,5-bis[(2,2,2-trifluoroacetyl)oxymethyl]spiro[1,3-dioxane-2,4'-adamantane]-1'-carbonyl]oxy-1,1-difluoroethanesulfonic acid.

What is the SMILES notation for 2-[5,5-bis[(2,2,2-trifluoroacetyl)oxymethyl]spiro[1,3-dioxane-2,4'-adamantane]-1'-carbonyl]oxy-1,1-difluoroethanesulfonic acid?

The canonical SMILES for 2-[5,5-bis[(2,2,2-trifluoroacetyl)oxymethyl]spiro[1,3-dioxane-2,4'-adamantane]-1'-carbonyl]oxy-1,1-difluoroethanesulfonic acid is O=C(OCC1(COC(=O)C(F)(F)F)COC2(OC1)C1CC3CC2CC(C(=O)OCC(F)(F)S(=O)(=O)O)(C3)C1)C(F)(F)F.

What is the InChIKey of 2-[5,5-bis[(2,2,2-trifluoroacetyl)oxymethyl]spiro[1,3-dioxane-2,4'-adamantane]-1'-carbonyl]oxy-1,1-difluoroethanesulfonic acid?

The InChIKey is OTYZQPZZRTZOKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F8O11S/c23-19(24,42(34,35)36)10-39-14(31)18-3-11-1-12(4-18)20(13(2-11)5-18)40-8-17(9-41-20,6-37-15(32)21(25,26)27)7-38-16(33)22(28,29)30/h11-13H,1-10H2,(H,34,35,36).

What are the key properties of 2-[5,5-bis[(2,2,2-trifluoroacetyl)oxymethyl]spiro[1,3-dioxane-2,4'-adamantane]-1'-carbonyl]oxy-1,1-difluoroethanesulfonic acid?

2-[5,5-bis[(2,2,2-trifluoroacetyl)oxymethyl]spiro[1,3-dioxane-2,4'-adamantane]-1'-carbonyl]oxy-1,1-difluoroethanesulfonic acid has a molecular weight of 648.47 g/mol, XLogP of 2.78, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5,5-bis[(2,2,2-trifluoroacetyl)oxymethyl]spiro[1,3-dioxane-2,4'-adamantane]-1'-carbonyl]oxy-1,1-difluoroethanesulfonic acid is sourced from PubChem (CID 118265137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).